[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone

C24H25ClF3N3O — CID 59631921

About [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone (PubChem CID 59631921) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone
• PubChem CID: 59631921
• Molecular Formula: C24H25ClF3N3O
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.16
• IUPAC Name: [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone
• SMILES: CCCC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
• InChI: InChI=1S/C24H25ClF3N3O/c1-2-6-18-7-5-14-31(18)23(32)17-12-10-16(11-13-17)21(15-22(29)24(26,27)28)30-20-9-4-3-8-19(20)25/h3-4,8-13,15,18H,2,5-7,14,29H2,1H3/b22-15-,30-21+
• InChIKey: JXHWPCIJBZDRFG-NBXFXYPYSA-N
• XLogP: 6.27
• TPSA: 58.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone?

The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone (CID 59631921) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone.

What is the SMILES notation for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone?

The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone is CCCC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1.

What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone?

The InChIKey is JXHWPCIJBZDRFG-NBXFXYPYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c1-2-6-18-7-5-14-31(18)23(32)17-12-10-16(11-13-17)21(15-22(29)24(26,27)28)30-20-9-4-3-8-19(20)25/h3-4,8-13,15,18H,2,5-7,14,29H2,1H3/b22-15-,30-21+.

What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone?

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone has a molecular weight of 463.93 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 59631921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).